Synthesis and Characterization of Novel <i>N</i>‐(Phenyl, Benzyl, Hetaryl)‐2‐([1,2,4]Triazolo[1,5‐<i>c</i>]Quinazolin‐2‐ylthio)Acetamides by Spectral Data, Antimicrobial Activity, Molecular Docking and QSAR Studies

Antypenko, Lyudmyla; Коваленко, С. И.; Los, Tetyana S.; Rebec, Oksana L.

doi:10.1002/jhet.2702

Cited by 9 publications

(4 citation statements)

References 18 publications

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“…Molecular docking is a computational technique that predicts the relative orientation of one molecule when bound with an active site of another molecule to form a stable complex, such that the free energy of the overall system is minimized [ 27 ]. In this study, molecular docking was conducted to determine the mode of the interaction with enzyme E. faecalis DHFR (4M7U) and relative orientation of the B-DNA dodecamer (1BNA) with synthesized compounds 1 – 8 and antibiotics (trimethoprim and ciprofloxacin) as standard drugs [ 28 , 29 ]. The standard drugs were chosen on the basis that they bore some similar functional groups to those of the synthesized compounds.…”

Section: Resultsmentioning

confidence: 99%

“…Ciprofloxacin bore CO 2 H functionality, which was also present in 5 – 8 , and trimethoprim bore the imine (C=N) group, which was also present in Schiff bases 1 – 4 . Furthermore, these standard drugs exhibited greater bioavailability, higher plasma concentrations, and increased tissue penetration, as reflected in their greater volume of distribution [ 28 ].…”

Section: Resultsmentioning

confidence: 99%

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Cu(II)-Catalysed Hydrocarboxylation of Imines Utilizing CO2 to Synthesize α-Unsaturated Aminocarboxylic Acids

Gordon

Hosten²,

Ogunlaja³

2022

Pharmaceuticals

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Here, we report the Cu(II)-photocatalysed hydrocarboxylation of imines (C=N) from a series of synthesized Schiff Base derivatives, namely (E)-1-(4-((4-methylbenzylidene)amino)phenyl)ethanone, (E)-1-(3-((5-bromo-2-hydroxybenzylidene)amino)phenyl)ethanone, (E)-4-((5-bromo-2-hydroxybenzylidene)amino)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one, and (E)-1,5-dimethyl-4-((4-methylbenzylidene)amino)-2-phenyl-1H-pyrazol-3(2H)-one, with carbon dioxide (CO2) to generate disubstituted amino acids. Under mild conditions (atmospheric pressure of CO2, room temperature, and 30 W Blue LED light), good to excellent yields confirming the formation of substituted amino acid unsaturated acid derivatives were obtained. Single crystal X-ray diffraction (SC-XRD) and UV-Vis diffuse reflectance spectroscopy (UV-Vis-DRS) confirmed the square pyramidal geometry of the Cu(II) photocatalyst. Docking and DFT calculations of the substituted amino acid unsaturated acid derivatives showed their potential as antimicrobial molecules.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Cu(II)-Catalysed Hydrocarboxylation of Imines Utilizing CO2 to Synthesize α-Unsaturated Aminocarboxylic Acids

Gordon

Hosten²,

Ogunlaja³

2022

Pharmaceuticals

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“…As a result, the complex formed between DHFR and the IM9 analogue has the lowest energy (- [33,34]. Inhibition of this enzyme blocks DNA synthesis and cell division, leading to cell death.…”

Section: Dihydrofolate Reductase Dhfr From Enterococcus Faecalismentioning

confidence: 99%

“…Inhibition of this enzyme blocks DNA synthesis and cell division, leading to cell death. Due to its importance, DHFR is the target of several important anti-cancer and antibacterial drugs [32][33][34][35]. DNA gyrase is a known as an effective target for antibacterial agents, since its blockingin duces bacterial death.…”

Section: Dihydrofolate Reductase Dhfr From Enterococcus Faecalismentioning

confidence: 99%

Hemisyntheses and In-silico Study of New Analogues of Carlina Oxide from Carthamus Caeruleus Roots

Mami

Amina

Pérard

et al. 2021

CCHTS

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Aim and Objective:: Nowadays, developing effective antibiotics for bacteria control has become difficult due to increased resistance to the available medicines in the market. Essential oils have very interesting biological properties; some of their components have very powerful antiviral and antibacterial properties. Carthamus caeruleus is a plant that has antibacterial and antioxidant activity due to the presence of an acetylenic compound, Carlina oxide. The aim of this work was to provide for the first time the chemical modifications to the structure of Carlina oxide and the in-silico study of these analogues. Materials and Methods:: The essential oil of Carthamus caeruleus was extracted by steam distillation in a Clevenger-type apparatus. Carlina oxide component was separated by column chromatography. Five new analogues were synthetized and identified by spectroscopic analyses (RMN, IR and SM). Molecular docking simulation study was performed using Molecular Operating Environment software (MOE) on three enzymes of bacterial origin (Streptococcus pyogenesis and Enterococcus faecalis). Results:: Five new compounds derived from Carlina oxide were synthesized (IM8-IM12), and their structures were characterized by infrared (IR), 1H and 13C nuclear magnetic resonance (NMR). The new synthesized compounds were evaluated as mSpeB, DHFR from Enterococcus faecalis and DNA gyrase inhibitors by a docking analysis using MOE. These results show interesting ligand interactions with the three enzymes, and the best result was attributed to the complexes formed with IM9, which had the lowest score. Conclusion:: In fact, these new compounds could lead to powerful approaches for the research and development of new antibiotics.

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A Novel Electrochemical Sensor for Detection of Baicalein in Human Serum Based on DUT‐9/Mesoporous Carbon Composite

et al. 2019

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DUT‐9/mesoporous carbon (DUT‐9/MC) nanocomposites were synthesized by in‐situ growth of nickel‐based metal‐organic frameworks (DUT‐9) on the MC for the first time. Compared with original DUT‐9 crystals, the presence of MC in the composites can avoid the agglomeration of DUT‐9 sheets, increase the specific surface area and reduce the electron transfer resistance. DUT‐9/MC shows enhanced electrocatalytic activity toward redox of baicalein compared with DTU‐9. The possible electrocatalytic redox mechanism of baicalein involves two electrons and two protons. Under the optimized conditions, the proposed sensor shows a wide linear relationship in the concentration range of 0.05‐20 μM (R2=0.993, sensitivity of 0.1188 μA/μM) with a low detection limit of 0.015 μM. It is worth noting that the oxidation overpotential of baicalein (0.107 V) is significantly lower than that of most literatures in pH 7.0. Meanwhile, the proposed sensor shows satisfactory results for the detection of baicalein in human serum samples. This research provides a highly efficient strategy for fabricating novel electrochemical sensor based two‐dimensional lamellar structure MOFs.

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Synthesis and Characterization of Novel N‐(Phenyl, Benzyl, Hetaryl)‐2‐([1,2,4]Triazolo[1,5‐c]Quinazolin‐2‐ylthio)Acetamides by Spectral Data, Antimicrobial Activity, Molecular Docking and QSAR Studies

Cited by 9 publications

References 18 publications

Cu(II)-Catalysed Hydrocarboxylation of Imines Utilizing CO2 to Synthesize α-Unsaturated Aminocarboxylic Acids

Cu(II)-Catalysed Hydrocarboxylation of Imines Utilizing CO2 to Synthesize α-Unsaturated Aminocarboxylic Acids

Hemisyntheses and In-silico Study of New Analogues of Carlina Oxide from Carthamus Caeruleus Roots

A Novel Electrochemical Sensor for Detection of Baicalein in Human Serum Based on DUT‐9/Mesoporous Carbon Composite

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